ChemSpider 2D Image | (2E)-3-[(6R,6aR)-6-(3,4-Dihydroxyphenyl)-2,3,8-trihydroxy-9,11-dioxo-6,6a,9,11-tetrahydro-6bH-benzo[b]indeno[2,1-e]oxepin-6b-yl]acrylic acid | C26H18O10

(2E)-3-[(6R,6aR)-6-(3,4-Dihydroxyphenyl)-2,3,8-trihydroxy-9,11-dioxo-6,6a,9,11-tetrahydro-6bH-benzo[b]indeno[2,1-e]oxepin-6b-yl]acrylic acid

  • Molecular FormulaC26H18O10
  • Average mass490.415 Da
  • Monoisotopic mass490.089996 Da
  • ChemSpider ID28487501

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-[(6R,6aR)-6-(3,4-Dihydroxyphenyl)-2,3,8-trihydroxy-9,11-dioxo-6,6a,9,11-tetrahydro-6bH-benzo[b]indeno[2,1-e]oxepin-6b-yl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[(6R,6aR)-6-(3,4-Dihydroxyphenyl)-2,3,8-trihydroxy-9,11-dioxo-6,6a,9,11-tetrahydro-6bH-benzo[b]indeno[2,1-e]oxepin-6b-yl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(6R,6aR)-6-(3,4-dihydroxyphenyl)-6,6a,9,11-tetrahydro-2,3,8-trihydroxy-9,11-dioxo-6bH-benz[b]indeno[2,1-e]oxepin-6b-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(6R,6aR)-6-(3,4-dihydroxyphényl)-2,3,8-trihydroxy-9,11-dioxo-6,6a,9,11-tétrahydro-6bH-benzo[b]indéno[2,1-e]oxépin-6b-yl]acrylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 946.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.2±3.0 kJ/mol
Flash Point: 326.8±27.8 °C
Index of Refraction: 1.829
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.75
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 121.1±5.0 dyne/cm
Molar Volume: 274.4±5.0 cm3

Click to predict properties on the Chemicalize site


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